(2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane

C21H29NO7 — CID 143154399

IUPAC(2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane
SMILESCC.CC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)N1CCCCC1c1ccccc1
InChIInChI=1S/C19H23NO7.C2H6/c1-12(21)26-16(17(19(24)25)27-13(2)22)18(23)20-11-7-6-10-15(20)14-8-4-3-5-9-14;1-2/h3-5,8-9,15-17H,6-7,10-11H2,1-2H3,(H,24,25);1-2H3/t15?,16-,17-;/m1./s1
InChIKeyZDWNQHUISNHPLZ-SHZZSZNXSA-N
MW407.46 g/mol
LogP2.71
Rot. Bonds6

About (2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane

(2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane (PubChem CID 143154399) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is (2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane.

Molecular Properties

Compound Name(2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane
PubChem CID143154399
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name(2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane
SMILESCC.CC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)N1CCCCC1c1ccccc1
InChIInChI=1S/C19H23NO7.C2H6/c1-12(21)26-16(17(19(24)25)27-13(2)22)18(23)20-11-7-6-10-15(20)14-8-4-3-5-9-14;1-2/h3-5,8-9,15-17H,6-7,10-11H2,1-2H3,(H,24,25);1-2H3/t15?,16-,17-;/m1./s1
InChIKeyZDWNQHUISNHPLZ-SHZZSZNXSA-N
XLogP2.71
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane with MolForge

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Related Compounds

ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
1-(2-phenylpiperidin-1-yl)ethanethione
CID 150861838
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
5-amino-2-methyl-1-(2-phenylpyrrolidin-1-yl)pentan-1-one
CID 104683709
phenyl-(2-phenylpiperidin-1-yl)methanone;N-propan-2-ylformamide
CID 167491595
bis(2,3-diacetyloxybutanedioic acid);phthalic acid
CID 175286949
3-amino-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanoic acid
CID 64897035
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
N-[1-oxo-3-phenyl-1-(2-phenylpiperidin-1-yl)propan-2-yl]benzamide
CID 155011720
(4-methylpiperidin-4-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 63121925
2-(aminomethyl)-1-(2-phenylpyrrolidin-1-yl)pentan-1-one
CID 65226010

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane?
The IUPAC name of (2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane (CID 143154399) is (2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane.
What is the SMILES notation for (2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane?
The canonical SMILES for (2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane is CC.CC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)N1CCCCC1c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane?
The InChIKey is ZDWNQHUISNHPLZ-SHZZSZNXSA-N. The full InChI is InChI=1S/C19H23NO7.C2H6/c1-12(21)26-16(17(19(24)25)27-13(2)22)18(23)20-11-7-6-10-15(20)14-8-4-3-5-9-14;1-2/h3-5,8-9,15-17H,6-7,10-11H2,1-2H3,(H,24,25);1-2H3/t15?,16-,17-;/m1./s1.
What are the key properties of (2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane?
(2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane has a molecular weight of 407.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-diacetyloxy-4-oxo-4-(2-phenylpiperidin-1-yl)butanoic acid;ethane is sourced from PubChem (CID 143154399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).